Try beta.chemspider
3-Allyl-6-methyl-1,2,3,4,5,6-hexahydro-3-benzazocin-8-ol
CC1CCN(CCc2c1cc(cc2)O)CC=C
InChI=1S/C15H21NO/c1-3-8-16-9-6-12(2)15-11-14(17)5-4-13(15)7-10-16/h3-5,11-12,17H,1,6-10H2,2H3
XOPQMBWRRISNAV-UHFFFAOYSA-N
CSID:164832, http://www.chemspider.com/Chemical-Structure.164832.html (accessed 02:57, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.36 (Adapted Stein & Brown method) Melting Pt (deg C): 114.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-007 (Modified Grain method) Subcooled liquid VP: 3.43E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 19.27 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.045E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -6.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5909 Biowin2 (Non-Linear Model) : 0.2008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5931 (weeks-months) Biowin4 (Primary Survey Model) : 3.3554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2785 Biowin6 (MITI Non-Linear Model): 0.0723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0413 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000457 Pa (3.43E-006 mm Hg) Log Koa (Koawin est ): 9.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00656 Octanol/air (Koa) model: 0.0014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.344 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 344.3596 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.364 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.403749 E-17 cm3/molecule-sec Half-Life = 0.122 Days (at 7E11 mol/cm3) Half-Life = 2.925 Hrs Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 751.6 Log Koc: 2.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.177 (BCF = 150.5) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 2.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.774E+004 hours (1572 days) Half-Life from Model Lake : 4.118E+005 hours (1.716E+004 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0234 0.594 1000 Water 16.9 900 1000 Soil 80.9 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.13e+003 hr
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